GENERAL INFO

Title: 000106974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -768.731037337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6954 1.1458 -2.0464 3.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5598 -95.8615 -114.0335 -1.6749 3.8497 5.1178

JOB |

Energies

Energy Value Units
SCF Done: -768.730995926 Eh
Zero-point correction 0.274588 Eh
Thermal correction to Energy 0.290241 Eh
Thermal correction to Enthalpy 0.291186 Eh
Thermal correction to Gibbs Free Energy 0.231722 Eh
Sum of electronic and zero-point Energies -768.456408 Eh
Sum of electronic and thermal Energies -768.440755 Eh
Sum of electronic and thermal Enthalpies -768.439810 Eh
Sum of electronic and thermal Free Energies -768.499274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5948 -1.3295 -2.0650 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1457 -96.2012 -113.9430 -1.1440 -3.1265 -5.4816

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